Clathrate structure-type recognition: Application to hydrate nucleation and crystallisation

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Quantum Dynamics of H-2 and D-2 Confined in Hydrate Structures as a Function of Pressure and Temperature

Philippe Gillet, Richard Gaal, Livia Eleonora Bove Kado, Umbertoluca Ranieri

We present an extensive study of the quantum dynamics of molecular hydrogen trapped within the nanocavities of two hydrate structures at low temperatures, namely, clathrate structure II and filled ice structure Cl. By inelastic neutron scattering measureme ...

AMER CHEMICAL SOC2019

Guest dynamics in methane hydrates and hydrogen hydrates under high pressure

Umbertoluca Ranieri

Hydrates of gas are non-stoichiometric inclusion compounds constituted of water and gas. Therein, the water molecules are hydrogen-bonded and form three-dimensional crystalline networks incorporating different kinds of polar or nonpolar guest gas molecules ...

EPFL2018

The underappreciated role of nonvolatile cations in aerosol ammonium-sulfate molar ratios

Athanasios Nenes, Hairun Guo

Overprediction of fine-particle ammonium-sulfate molar ratios (R) by thermodynamic models is suggested as evidence for interactions with organic constituents that inhibit the equilibration of gas-phase ammonia with aerosol sulfate and questions the equilib ...

Copernicus Publications2018

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Berend Smit, Matthew David Witman

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

2018

Thermodynamic-Kinetic Precipitation Modeling. A Case Study: The Amorphous Calcium Carbonate (ACC) Precipitation Pathway Unravelled

Christian Ludwig, Paul Bowen, Andrea Testino, Agnese Carino, Mohammad Reza Andalibi, Frank Pilger

Nine accurate experimental data sets on amorphous calcium carbonate (ACC) formation in dilute solution were collected varying temperature and pH. The entire precipitation process is described using a complete thermodynamic-kinetic model. The thermodynamic ...

American Chemical Society2017

Surface Reactions are Crucial for Energy Storage

Andreas Züttel, Philippe Mauron, Shunsuke Kato, Elsa Callini

Reactions between gas molecules, e.g. H-2 and CO2 and solids take place at the surface. The electronic states and the local geometry of the atomic arrangement determine the energy of the adsorbate, i.e. the initial molecule and the transition state. Here w ...

Schweizerische Chemische Gesellschaft2015

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

Simone Meloni

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...

Amer Chemical Soc2014

The role of thermodynamics in biochemical engineering

Urs von Stockar

This article is an adapted version of the introductory chapter of a book whose publication is imminent. It bears the title "Biothermodynamics - The role of thermodynamics in biochemical engineering." The aim of the paper is to give a very short overview of ...

De Gruyter2013

Summer methane fluxes from a boreal bog in northern Quebec, Canada, using eddy covariance measurements

Marc Parlange, Daniel Nadeau

A boreal bog located in the James Bay lowlands, Canada, was instrumented with an open-path gas analyzer to monitor the turbulent fluxes of methane throughout the summer of 2012. The mostly continuous eddy covariance measurements permitted the study of meth ...

Elsevier2013

Fe-containing Hydrates and their Fate during Cement Hydration : Thermodynamic Data and Experimental Study

Belay Zeleke Dilnesa

Thermodynamic modeling is a versatile tool for predicting the chemical composition cement during the hydration of cement. The quality of the thermodynamic modeling depends directly on the quality and completeness of thermodynamic database used. One of the ...

EPFL2012